Dear Yambo developers
I’m doing calculations on metallic systems at RPA level. I produced the database for Yambo using pwscf. The problem is that Yambo don’t seem to find the non local correction of the PP. In the report file I always get the following warning : Missing non-local pseudopotential contribution.
Can you please help me to solve the problem?
Thank you in advance for your answer.
Best Regards.
Luca Sementa
IPCF-CNR
Via G. Moruzzi 56124 Pisa.
Missing non-local pseudopotential contribution
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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- Daniele Varsano
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Re: Missing non-local pseudopotential contribution
Dear Luca,
please have a look at the topics:
PW users: please read. Optical strengths warning!.
Cheers,
Daniele
please have a look at the topics:
PW users: please read. Optical strengths warning!.
Cheers,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: Missing non-local pseudopotential contribution
Dear Daniele
Thank you for your help.
Luca Sementa
IPCF-CNR
Via G. Moruzzi 1
56124 Pisa.
Thank you for your help.
Luca Sementa
IPCF-CNR
Via G. Moruzzi 1
56124 Pisa.
- andrea marini
- Posts: 325
- Joined: Mon Mar 16, 2009 4:27 pm
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Re: Missing non-local pseudopotential contribution
Anyway, Luca, note that we are planning to implment the non-local commutator in PW ASAP. In the meantime, to evaluate the contribution of the non-local pseudo do a simple, as small as possible, calculation with abinit of the same system and compare the absorption (Independent particles is enough) with the one calculated using PW. You should see some change in the overall intensity that should not change even if you do more refined/converged calculations.
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
Istituto di Struttura della Materia, CNR, (Italy)